An evaluation by density functional theory of M-M interactions in organometallic clusters with the [Fe(3)MoS(3)](2+) cores.
An evaluation by density functional theory of M-M interactions in organometallic clusters with the [Fe(3)MoS(3)](2+) cores.
复制标题
通过密度泛函理论评估有机金属簇中与 [Fe(3)MoS(3)](2 ) 核的 M-M 相互作用。
DOI：
10.1021/ic0499392
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发表时间：
2004
影响因子：
4.6
通讯作者：
Coucouvanis,Dimitri
中科院分区：
文献类型：
--
作者：
Nava,Paola;Han,Jaehong;Ahlrichs,Reinhart;Coucouvanis,Dimitri
Density functional theory calculations were carried out on the structurally characterized [(Cl4-cat)Mo(py)Fe3S3(CO)4(PnPr3)3],A, and (Cl4-cat)Mo(py)Fe3S3(CO)6(PEt3)2,B, and also onA2-andB2+clusters. The Fe−Fe distances in these molecules depend on the total number of valence electrons (60 e-inAandB2+and 62 e-inA2-andB) and undergo great structural changes upon addition or removal of electrons. The changes are consistent with known electron-counting rules in organometallic chemistry. The weak nature of the Fe−Fe bonding interactions in these clusters is apparent in the very similar energies of states with widely different Fe−Fe distances.
